[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;cyanomethyl (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-methylhexanoate

C74H98N26O35P4 — CID 169424681

About [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;cyanomethyl (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-methylhexanoate

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;cyanomethyl (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-methylhexanoate (PubChem CID 169424681) has the molecular formula C74H98N26O35P4 and a molecular weight of 2035.64 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;cyanomethyl (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-methylhexanoate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;cyanomethyl (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-methylhexanoate
• PubChem CID: 169424681
• Molecular Formula: C74H98N26O35P4
• Molecular Weight: 2035.64 g/mol
• Exact Mass: 2034.56
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;cyanomethyl (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-methylhexanoate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccc(N=[N+]=[N-])cc1)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O.C[C@@H](CCCCNC(=O)OCc1ccc(N=[N+]=[N-])cc1)C(=O)OCC#N.Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)n1
• InChI: InChI=1S/C38H51N13O18P2.C19H26N8O13P2.C17H21N5O4/c1-38(2,3)68-37(56)46-22(6-4-5-12-42-36(55)62-15-20-7-9-21(10-8-20)48-49-41)34(53)67-30-25(66-33(29(30)52)51-19-45-28-31(40)43-18-44-32(28)51)17-64-71(60,61)69-23-14-27(50-13-11-26(39)47-35(50)54)65-24(23)16-63-70(57,58)59;20-11-1-2-26(19(30)25-11)12-3-8(9(38-12)4-36-41(31,32)33)40-42(34,35)37-5-10-14(28)15(29)18(39-10)27-7-24-13-16(21)22-6-23-17(13)27;1-13(16(23)25-11-9-18)4-2-3-10-20-17(24)26-12-14-5-7-15(8-6-14)21-22-19/h7-11,13,18-19,22-25,27,29-30,33,52H,4-6,12,14-17H2,1-3H3,(H,42,55)(H,46,56)(H,60,61)(H2,39,47,54)(H2,40,43,44)(H2,57,58,59);1-2,6-10,12,14-15,18,28-29H,3-5H2,(H,34,35)(H2,20,25,30)(H2,21,22,23)(H2,31,32,33);5-8,13H,2-4,10-12H2,1H3,(H,20,24)/t22-,23-,24+,25+,27+,29+,30+,33+;8-,9+,10+,12+,14+,15+,18+;13-/m000/s1
• InChIKey: DDFBOUGVZCSBKY-QSGGKNAQSA-N
• XLogP: 3.74
• TPSA: 892.61 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 48
• Rotatable Bonds: 41
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2035.64
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;cyanomethyl (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-methylhexanoate?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;cyanomethyl (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-methylhexanoate (CID 169424681) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;cyanomethyl (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-methylhexanoate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;cyanomethyl (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-methylhexanoate?

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;cyanomethyl (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-methylhexanoate is CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccc(N=[N+]=[N-])cc1)C(=O)O[C@H]1[C@@H](O)[C@H](n2cnc3c(N)ncnc32)O[C@@H]1COP(=O)(O)O[C@H]1C[C@H](n2ccc(N)nc2=O)O[C@@H]1COP(=O)(O)O.C[C@@H](CCCCNC(=O)OCc1ccc(N=[N+]=[N-])cc1)C(=O)OCC#N.Nc1ccn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](COP(=O)(O)O)O2)c(=O)n1.

What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;cyanomethyl (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-methylhexanoate?

The InChIKey is DDFBOUGVZCSBKY-QSGGKNAQSA-N. The full InChI is InChI=1S/C38H51N13O18P2.C19H26N8O13P2.C17H21N5O4/c1-38(2,3)68-37(56)46-22(6-4-5-12-42-36(55)62-15-20-7-9-21(10-8-20)48-49-41)34(53)67-30-25(66-33(29(30)52)51-19-45-28-31(40)43-18-44-32(28)51)17-64-71(60,61)69-23-14-27(50-13-11-26(39)47-35(50)54)65-24(23)16-63-70(57,58)59;20-11-1-2-26(19(30)25-11)12-3-8(9(38-12)4-36-41(31,32)33)40-42(34,35)37-5-10-14(28)15(29)18(39-10)27-7-24-13-16(21)22-6-23-17(13)27;1-13(16(23)25-11-9-18)4-2-3-10-20-17(24)26-12-14-5-7-15(8-6-14)21-22-19/h7-11,13,18-19,22-25,27,29-30,33,52H,4-6,12,14-17H2,1-3H3,(H,42,55)(H,46,56)(H,60,61)(H2,39,47,54)(H2,40,43,44)(H2,57,58,59);1-2,6-10,12,14-15,18,28-29H,3-5H2,(H,34,35)(H2,20,25,30)(H2,21,22,23)(H2,31,32,33);5-8,13H,2-4,10-12H2,1H3,(H,20,24)/t22-,23-,24+,25+,27+,29+,30+,33+;8-,9+,10+,12+,14+,15+,18+;13-/m000/s1.

What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;cyanomethyl (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-methylhexanoate?

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;cyanomethyl (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-methylhexanoate has a molecular weight of 2035.64 g/mol, XLogP of 3.74, 41 rotatable bonds, 16 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;[(2R,3S,4R,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(phosphonooxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-3-yl] (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;cyanomethyl (2S)-6-[(4-azidophenyl)methoxycarbonylamino]-2-methylhexanoate is sourced from PubChem (CID 169424681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).